REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLDEIARLA GVSRTTASYV INGKAKQYRV SDKTVEKVMA VVREHNYHPN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.226 4.480 -0.423 0.000 0.227 1 M C 0.000 175.846 176.300 -0.756 0.000 1.140 1 M CA 0.000 55.049 55.300 -0.418 0.000 0.988 1 M CB 0.000 32.430 32.600 -0.284 0.000 1.302 2 K N -0.485 119.608 120.400 -0.512 0.000 2.117 2 K HA 0.174 4.272 4.320 -0.369 0.000 0.240 2 K C 0.654 176.980 176.600 -0.458 0.000 1.031 2 K CA -1.316 54.722 56.287 -0.414 0.000 0.909 2 K CB 1.068 33.463 32.500 -0.175 0.000 1.097 2 K HN 0.006 8.421 8.250 -0.354 -0.378 0.492 3 L N 0.493 121.645 121.223 -0.119 0.000 2.046 3 L HA -0.363 4.093 4.340 0.193 0.000 0.208 3 L C 1.204 178.041 176.870 -0.055 0.000 1.077 3 L CA 3.849 58.719 54.840 0.050 0.000 0.747 3 L CB 0.029 42.161 42.059 0.122 0.000 0.896 3 L HN 0.626 8.854 8.230 -0.004 0.000 0.432 4 D N -1.959 118.395 120.400 -0.075 0.000 2.104 4 D HA -0.365 4.234 4.640 -0.069 0.000 0.194 4 D C 1.511 177.748 176.300 -0.105 0.000 0.994 4 D CA 4.308 58.259 54.000 -0.080 0.000 0.830 4 D CB -0.482 40.276 40.800 -0.070 0.000 0.959 4 D HN 0.179 8.509 8.370 -0.067 0.000 0.452 5 E N -0.894 119.217 120.200 -0.148 0.000 2.110 5 E HA -0.281 3.992 4.350 -0.129 0.000 0.193 5 E C 2.281 178.772 176.600 -0.183 0.000 0.988 5 E CA 2.717 59.015 56.400 -0.170 0.000 0.804 5 E CB -0.623 28.948 29.700 -0.214 0.000 0.745 5 E HN 0.238 8.498 8.360 -0.168 0.000 0.458 6 I N 0.223 120.673 120.570 -0.200 0.000 2.286 6 I HA -0.425 3.640 4.170 -0.175 0.000 0.248 6 I C 2.314 178.394 176.117 -0.062 0.000 1.115 6 I CA 3.298 64.519 61.300 -0.132 0.000 1.392 6 I CB -0.990 36.983 38.000 -0.044 0.000 1.065 6 I HN -0.685 7.376 8.210 -0.228 0.013 0.418 7 A N -0.118 122.662 122.820 -0.067 0.000 1.897 7 A HA -0.294 3.994 4.320 -0.053 0.000 0.215 7 A C 1.985 179.537 177.584 -0.054 0.000 1.181 7 A CA 3.174 55.175 52.037 -0.061 0.000 0.620 7 A CB -0.497 18.457 19.000 -0.077 0.000 0.821 7 A HN -0.097 7.888 8.150 -0.081 0.117 0.443 8 R N -1.325 119.139 120.500 -0.061 0.000 2.062 8 R HA -0.238 4.078 4.340 -0.041 0.000 0.229 8 R C 2.911 179.190 176.300 -0.035 0.000 1.128 8 R CA 3.000 59.072 56.100 -0.048 0.000 0.960 8 R CB 0.044 30.311 30.300 -0.055 0.000 0.855 8 R HN -0.482 7.659 8.270 -0.076 0.084 0.432 9 L N -1.614 119.582 121.223 -0.044 0.000 2.131 9 L HA -0.264 4.077 4.340 0.001 0.000 0.210 9 L C 1.385 178.267 176.870 0.021 0.000 1.092 9 L CA 2.441 57.276 54.840 -0.009 0.000 0.759 9 L CB 0.096 42.136 42.059 -0.031 0.000 0.903 9 L HN 0.309 8.381 8.230 -0.074 0.113 0.435 10 A N -2.964 119.862 122.820 0.010 0.000 1.878 10 A HA 0.026 4.368 4.320 0.037 0.000 0.213 10 A C 0.058 177.646 177.584 0.006 0.000 1.192 10 A CA 0.895 52.944 52.037 0.020 0.000 0.619 10 A CB 1.819 20.831 19.000 0.019 0.000 0.837 10 A HN -0.391 7.735 8.150 -0.012 0.017 0.446 11 G N -2.568 106.227 108.800 -0.009 0.000 2.338 11 G HA2 -0.072 3.878 3.960 -0.016 0.000 0.115 11 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.115 11 G C -1.199 173.688 174.900 -0.023 0.000 1.053 11 G CA -0.376 44.716 45.100 -0.013 0.000 0.733 11 G HN -0.140 8.021 8.290 -0.018 0.118 0.482 12 V N -5.752 114.138 119.914 -0.040 0.000 4.087 12 V HA 0.762 4.852 4.120 -0.050 0.000 0.307 12 V C -2.510 173.534 176.094 -0.083 0.000 1.472 12 V CA -2.479 59.783 62.300 -0.063 0.000 0.924 12 V CB 1.770 33.544 31.823 -0.082 0.000 1.193 12 V HN -0.023 8.025 8.190 -0.042 0.116 0.472 13 S N -0.671 114.953 115.700 -0.126 0.000 2.726 13 S HA 0.235 4.650 4.470 -0.093 0.000 0.308 13 S C 1.154 175.661 174.600 -0.155 0.000 1.115 13 S CA -2.811 55.313 58.200 -0.126 0.000 0.965 13 S CB 2.070 65.193 63.200 -0.128 0.000 1.145 13 S HN -0.233 7.977 8.310 -0.167 0.000 0.532 14 R N 2.392 122.819 120.500 -0.122 0.000 2.140 14 R HA -0.311 3.979 4.340 -0.083 0.000 0.250 14 R C 1.375 177.583 176.300 -0.154 0.000 1.150 14 R CA 4.501 60.537 56.100 -0.106 0.000 0.966 14 R CB -0.024 30.232 30.300 -0.075 0.000 0.869 14 R HN 0.777 8.986 8.270 -0.100 0.000 0.445 15 T N -3.692 110.719 114.554 -0.239 0.000 3.010 15 T HA 0.019 4.226 4.350 -0.238 0.000 0.252 15 T C 0.956 175.111 174.700 -0.908 0.000 1.047 15 T CA 3.555 65.430 62.100 -0.374 0.000 1.140 15 T CB -0.596 68.106 68.868 -0.276 0.000 0.885 15 T HN -0.028 8.074 8.240 -0.220 0.006 0.464 16 T N 4.577 118.566 114.554 -0.942 0.000 2.759 16 T HA -0.324 2.468 4.350 -2.597 0.000 0.269 16 T C 1.291 175.612 174.700 -0.632 0.000 1.042 16 T CA 3.936 65.327 62.100 -1.180 0.000 1.140 16 T CB -1.056 67.526 68.868 -0.477 0.000 0.864 16 T HN -0.263 7.628 8.240 -0.582 0.000 0.455 17 A N 0.455 123.071 122.820 -0.340 0.000 1.898 17 A HA -0.284 3.992 4.320 -0.074 0.000 0.216 17 A C 1.539 179.085 177.584 -0.063 0.000 1.181 17 A CA 2.941 54.904 52.037 -0.124 0.000 0.620 17 A CB -0.998 17.961 19.000 -0.069 0.000 0.819 17 A HN 0.121 8.059 8.150 -0.332 0.012 0.442 18 S N -0.501 115.134 115.700 -0.109 0.000 2.402 18 S HA -0.366 4.135 4.470 0.052 0.000 0.233 18 S C 2.131 176.836 174.600 0.174 0.000 1.030 18 S CA 3.196 61.405 58.200 0.016 0.000 1.003 18 S CB -0.120 63.071 63.200 -0.016 0.000 0.813 18 S HN -0.580 7.526 8.310 -0.206 0.080 0.477 19 Y N -0.404 119.905 120.300 0.014 0.000 2.128 19 Y HA -0.323 4.414 4.550 0.312 0.000 0.284 19 Y C 2.236 178.216 175.900 0.134 0.000 1.154 19 Y CA 1.930 60.122 58.100 0.153 0.000 1.149 19 Y CB -1.272 37.283 38.460 0.158 0.000 0.976 19 Y HN -0.111 7.952 8.280 -0.136 0.136 0.505 20 V N -0.856 119.211 119.914 0.254 0.000 2.358 20 V HA -0.376 3.833 4.120 0.149 0.000 0.246 20 V C 2.073 178.222 176.094 0.091 0.000 1.047 20 V CA 2.699 65.086 62.300 0.144 0.000 1.035 20 V CB -0.634 31.250 31.823 0.101 0.000 0.658 20 V HN -0.557 7.679 8.190 0.214 0.083 0.452 21 I N -1.358 119.258 120.570 0.077 0.000 2.226 21 I HA -0.489 3.667 4.170 -0.023 0.000 0.245 21 I C 1.560 177.676 176.117 -0.003 0.000 1.100 21 I CA 3.390 64.691 61.300 0.003 0.000 1.374 21 I CB -0.500 37.482 38.000 -0.030 0.000 1.057 21 I HN -0.347 7.840 8.210 0.094 0.079 0.413 22 N N -2.092 116.648 118.700 0.066 0.000 2.457 22 N HA -0.106 4.656 4.740 0.037 0.000 0.180 22 N C 0.785 176.338 175.510 0.071 0.000 1.050 22 N CA 1.346 54.442 53.050 0.077 0.000 0.906 22 N CB 1.252 39.829 38.487 0.150 0.000 0.968 22 N HN 0.234 8.571 8.380 0.116 0.112 0.445 23 G N -1.758 107.091 108.800 0.081 0.000 2.212 23 G HA2 -0.376 3.617 3.960 0.056 0.000 0.255 23 G HA3 -0.376 3.601 3.960 0.029 0.000 0.255 23 G C -0.377 174.546 174.900 0.039 0.000 1.062 23 G CA 0.494 45.626 45.100 0.052 0.000 0.815 23 G HN -0.383 7.806 8.290 0.105 0.164 0.497 24 K N -1.797 118.654 120.400 0.085 0.000 2.438 24 K HA 0.259 4.494 4.320 -0.141 0.000 0.205 24 K C 0.047 176.618 176.600 -0.047 0.000 1.033 24 K CA -1.679 54.578 56.287 -0.051 0.000 1.089 24 K CB 0.365 32.854 32.500 -0.019 0.000 0.857 24 K HN 0.380 8.633 8.250 0.179 0.104 0.522 25 A N 0.567 123.457 122.820 0.117 0.000 1.881 25 A HA -0.457 4.049 4.320 0.310 0.000 0.219 25 A C 1.733 179.333 177.584 0.027 0.000 1.215 25 A CA 3.984 56.116 52.037 0.159 0.000 0.648 25 A CB -0.599 18.488 19.000 0.144 0.000 0.832 25 A HN -0.184 7.985 8.150 0.132 0.060 0.455 26 K N -2.486 117.898 120.400 -0.028 0.000 2.103 26 K HA -0.291 4.015 4.320 -0.023 0.000 0.207 26 K C 2.163 178.679 176.600 -0.140 0.000 1.048 26 K CA 2.953 59.205 56.287 -0.058 0.000 0.930 26 K CB -0.549 31.919 32.500 -0.053 0.000 0.716 26 K HN 0.300 8.540 8.250 -0.016 0.000 0.444 27 Q N -2.427 117.207 119.800 -0.277 0.000 2.050 27 Q HA -0.286 3.868 4.340 -0.310 0.000 0.202 27 Q C 1.610 177.323 176.000 -0.478 0.000 0.980 27 Q CA 2.491 58.021 55.803 -0.455 0.000 0.840 27 Q CB 0.140 28.399 28.738 -0.798 0.000 0.898 27 Q HN -0.495 7.499 8.270 -0.271 0.114 0.424 28 Y N -2.031 118.098 120.300 -0.285 0.000 2.612 28 Y HA -0.124 4.238 4.550 -0.313 0.000 0.239 28 Y C 0.803 176.605 175.900 -0.163 0.000 0.995 28 Y CA 1.208 59.082 58.100 -0.377 0.000 1.026 28 Y CB 0.698 38.531 38.460 -1.045 0.000 1.046 28 Y HN -0.607 7.343 8.280 -0.551 0.000 0.467 29 R N -4.505 116.060 120.500 0.107 0.000 2.452 29 R HA 0.249 4.623 4.340 0.058 0.000 0.361 29 R C -1.855 174.526 176.300 0.135 0.000 0.918 29 R CA 0.096 56.257 56.100 0.102 0.000 1.080 29 R CB 1.336 31.697 30.300 0.102 0.000 1.471 29 R HN 0.219 8.581 8.270 0.153 0.000 0.633 30 V N -2.441 117.565 119.914 0.154 0.000 2.841 30 V HA 0.409 4.601 4.120 0.120 0.000 0.363 30 V C -0.417 175.738 176.094 0.101 0.000 1.330 30 V CA -1.444 60.948 62.300 0.153 0.000 1.207 30 V CB 0.903 32.870 31.823 0.241 0.000 1.318 30 V HN -0.284 7.990 8.190 0.139 0.000 0.603 31 S N 1.587 117.325 115.700 0.064 0.000 2.434 31 S HA -0.378 4.107 4.470 0.024 0.000 0.250 31 S C 0.311 174.933 174.600 0.036 0.000 1.102 31 S CA 3.464 61.685 58.200 0.035 0.000 1.104 31 S CB 0.006 63.219 63.200 0.021 0.000 0.957 31 S HN 0.540 8.820 8.310 0.060 0.066 0.456 32 D N -3.601 116.823 120.400 0.041 0.000 1.927 32 D HA 0.090 4.751 4.640 0.035 0.000 0.390 32 D C 0.610 176.932 176.300 0.038 0.000 1.045 32 D CA 1.180 55.201 54.000 0.035 0.000 0.947 32 D CB 0.307 41.121 40.800 0.023 0.000 1.818 32 D HN -0.275 8.095 8.370 0.046 0.027 0.543 33 K N -0.104 120.319 120.400 0.039 0.000 2.034 33 K HA -0.267 4.070 4.320 0.029 0.000 0.214 33 K C 2.039 178.663 176.600 0.040 0.000 1.051 33 K CA 3.494 59.803 56.287 0.036 0.000 0.931 33 K CB -0.279 32.243 32.500 0.038 0.000 0.715 33 K HN 0.036 8.309 8.250 0.039 0.000 0.446 34 T N -2.114 112.473 114.554 0.054 0.000 3.054 34 T HA -0.061 4.314 4.350 0.042 0.000 0.259 34 T C 1.133 175.868 174.700 0.059 0.000 1.092 34 T CA 2.368 64.502 62.100 0.056 0.000 1.121 34 T CB -0.525 68.387 68.868 0.074 0.000 0.912 34 T HN -0.412 7.867 8.240 0.065 0.000 0.489 35 V N 2.102 122.053 119.914 0.062 0.000 2.215 35 V HA -0.595 3.565 4.120 0.067 0.000 0.246 35 V C 1.522 177.640 176.094 0.041 0.000 1.047 35 V CA 4.614 66.947 62.300 0.055 0.000 0.999 35 V CB -1.145 30.706 31.823 0.047 0.000 0.635 35 V HN -0.339 7.786 8.190 0.063 0.103 0.450 36 E N -2.172 118.047 120.200 0.032 0.000 2.085 36 E HA -0.434 3.930 4.350 0.022 0.000 0.194 36 E C 2.518 179.133 176.600 0.026 0.000 0.994 36 E CA 2.895 59.310 56.400 0.025 0.000 0.801 36 E CB -0.986 28.726 29.700 0.019 0.000 0.743 36 E HN -0.418 7.961 8.360 0.032 0.000 0.453 37 K N 0.039 120.456 120.400 0.029 0.000 1.978 37 K HA -0.320 4.014 4.320 0.023 0.000 0.214 37 K C 2.359 178.979 176.600 0.033 0.000 1.049 37 K CA 2.991 59.294 56.287 0.027 0.000 0.939 37 K CB 0.048 32.564 32.500 0.026 0.000 0.721 37 K HN -0.887 7.372 8.250 0.030 0.010 0.441 38 V N -1.266 118.671 119.914 0.038 0.000 2.535 38 V HA -0.241 3.904 4.120 0.042 0.000 0.246 38 V C 2.115 178.242 176.094 0.055 0.000 1.045 38 V CA 3.078 65.405 62.300 0.044 0.000 1.058 38 V CB -0.161 31.686 31.823 0.039 0.000 0.689 38 V HN 0.522 8.604 8.190 0.040 0.132 0.461 39 M N -0.508 119.121 119.600 0.049 0.000 2.117 39 M HA -0.434 4.074 4.480 0.046 0.000 0.262 39 M C 2.066 178.389 176.300 0.038 0.000 1.065 39 M CA 3.229 58.554 55.300 0.042 0.000 1.114 39 M CB -1.322 31.297 32.600 0.032 0.000 1.361 39 M HN 0.737 8.942 8.290 0.047 0.113 0.408 40 A N -1.222 121.618 122.820 0.033 0.000 1.986 40 A HA -0.253 4.072 4.320 0.008 0.000 0.220 40 A C 2.227 179.830 177.584 0.032 0.000 1.171 40 A CA 3.107 55.156 52.037 0.021 0.000 0.640 40 A CB -1.006 18.004 19.000 0.016 0.000 0.811 40 A HN -0.280 7.889 8.150 0.033 0.000 0.451 41 V N -0.902 119.061 119.914 0.082 0.000 2.331 41 V HA -0.310 3.918 4.120 0.181 0.000 0.242 41 V C 1.681 177.930 176.094 0.260 0.000 1.034 41 V CA 3.188 65.607 62.300 0.200 0.000 1.027 41 V CB 0.545 32.478 31.823 0.183 0.000 0.667 41 V HN -0.810 7.300 8.190 0.074 0.124 0.457 42 V N 0.615 120.629 119.914 0.167 0.000 2.282 42 V HA -0.545 3.718 4.120 0.238 0.000 0.249 42 V C 2.168 178.321 176.094 0.099 0.000 1.057 42 V CA 4.470 66.864 62.300 0.157 0.000 1.032 42 V CB -0.688 31.189 31.823 0.090 0.000 0.645 42 V HN -0.023 8.241 8.190 0.124 0.000 0.447 43 R N -3.186 117.339 120.500 0.041 0.000 2.161 43 R HA -0.147 4.178 4.340 -0.024 0.000 0.213 43 R C 1.450 177.743 176.300 -0.013 0.000 1.055 43 R CA 2.043 58.142 56.100 -0.002 0.000 0.996 43 R CB -0.420 29.872 30.300 -0.013 0.000 0.901 43 R HN 0.304 8.493 8.270 0.042 0.107 0.456 44 E N -1.569 118.604 120.200 -0.045 0.000 2.158 44 E HA -0.178 4.105 4.350 -0.111 0.000 0.191 44 E C 1.452 177.909 176.600 -0.237 0.000 0.982 44 E CA 2.123 58.423 56.400 -0.168 0.000 0.823 44 E CB -0.296 29.251 29.700 -0.255 0.000 0.766 44 E HN -0.450 7.806 8.360 -0.009 0.099 0.468 45 H N -4.133 114.952 119.070 0.026 0.000 2.544 45 H HA 0.019 4.590 4.556 0.025 0.000 0.269 45 H C -0.306 175.063 175.328 0.068 0.000 0.970 45 H CA 1.489 57.559 56.048 0.037 0.000 1.219 45 H CB 1.014 30.793 29.762 0.028 0.000 1.421 45 H HN -0.330 7.986 8.280 0.061 0.000 0.555 46 N N -3.273 115.516 118.700 0.148 0.000 2.815 46 N HA -0.412 4.329 4.740 0.001 0.000 0.249 46 N C -1.730 173.870 175.510 0.151 0.000 1.114 46 N CA 0.839 53.946 53.050 0.095 0.000 0.717 46 N CB -0.990 37.571 38.487 0.124 0.000 1.074 46 N HN -0.416 7.885 8.380 0.114 0.147 0.555 47 Y N 0.137 120.440 120.300 0.004 0.000 2.377 47 Y HA -0.098 4.510 4.550 0.098 0.000 0.330 47 Y C -1.270 174.571 175.900 -0.098 0.000 1.108 47 Y CA -0.121 57.991 58.100 0.020 0.000 1.308 47 Y CB 0.380 38.854 38.460 0.023 0.000 1.216 47 Y HN -0.488 7.924 8.280 0.260 0.023 0.518 48 H N 7.029 125.857 119.070 -0.403 0.000 2.525 48 H HA 0.301 4.720 4.556 -0.230 0.000 0.340 48 H C -1.896 173.071 175.328 -0.603 0.000 1.168 48 H CA -2.474 53.354 56.048 -0.366 0.000 1.247 48 H CB 2.084 31.746 29.762 -0.168 0.000 1.568 48 H HN -0.029 8.211 8.280 -0.068 0.000 0.536 49 P HA 0.002 4.271 4.420 -0.251 0.000 0.275 49 P C -1.415 175.821 177.300 -0.108 0.000 1.276 49 P CA 0.163 63.158 63.100 -0.175 0.000 0.782 49 P CB 0.047 31.715 31.700 -0.054 0.000 0.851 50 N N 0.000 118.634 118.700 -0.110 0.000 0.000 50 N HA 0.000 4.733 4.740 -0.012 0.000 0.000 50 N CA 0.000 53.035 53.050 -0.025 0.000 0.000 50 N CB 0.000 38.481 38.487 -0.010 0.000 0.000 50 N HN 0.000 8.286 8.380 -0.156 0.000 0.000